Advancement of the Adaptive Natural Density Partitioning Method towards Applications to Open-Shell Systems, Reaction Mechanisms, Biomolecules, and Solids

自适应自然密度分配方法在开壳系统、反应机理、生物分子和固体应用中的进展

• 批准号: 1057746
• 负责人: Alexander Boldyrev
• 金额: $ 32.34万
• 依托单位: Utah State University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2011
• 资助国家: 美国
• 起止时间: 2011-02-01 至 2015-01-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1057746&HistoricalAwards=false
• 关键词: Advancement; Adaptive; Natural; Density; Partitioning

In this project, funded by the Chemical Structure, Dynamics and Mechanisms Program of the Chemistry Division, Professor Alexander Boldyrev of Utah State University will develop new theoretical tools to rationalize bonding, structure, stability, and reactivity of novel and unusual chemical species. The existing Adaptive Natural Density Partitioning (AdNDP) method applicable to closed-shell finite molecules will be advanced to include a wider variety of species. The new software will be written and used for deciphering chemical bonding in: 1) new open-shell pure and mixed main group and transition metal clusters; 2) chemical species upon transformation in chemical reactions; 3) biomolecules; 4) condensed phase materials. The broader impacts will involve incorporation of the AdNDP method into teaching computational and quantum chemistry to undergraduate and graduate students, as well as to high school students during the annual Utah State University High School Summer Internship. Teaching the AdNDP method is beneficial to students as it is the only tool capable of rendering a complete chemical bonding picture for molecules featuring both localized and delocalized bonding.The newly developed AdNDP method for open-shell species, as well as solids, biomolecules and reaction intermediates will advance the ability to decipher chemical bonding in clusters, nanoparticles, solids, biomolecules, catalysts, as well as to study mechanisms of chemical reactions. The results obtained in these studies can have significant potential for future advancement of nanotechnology, catalysis, material science and biotechnology.

在这个由化学系化学结构、动力学和机理计划资助的项目中，犹他州立大学的Alexander Boldyrev教授将开发新的理论工具来合理化新的和不寻常的化学物种的成键、结构、稳定性和反应性。现有的适用于闭壳有限分子的自适应自然密度分配(AdNDP)方法将被改进，以包括更多种类的物种。新的软件将被编写并用于破译以下方面的化学键：1)新的开壳结构的纯和混合主基和过渡金属团簇；2)化学反应中的化学物种；3)生物分子；4)凝聚相材料。更广泛的影响将包括在一年一度的犹他州州立大学高中暑期实习期间，将AdNDP方法纳入本科生和研究生以及高中生的计算和量子化学教学。教授AdNDP方法对学生是有益的，因为它是唯一能够呈现具有定域和离域键合特征的分子的完整化学键图像的工具。新开发的用于开壳物种以及固体、生物分子和反应中间体的AdNDP方法将提高破译团簇、纳米颗粒、固体、生物分子、催化剂中的化学键以及研究化学反应机理的能力。这些研究的结果对纳米技术、催化、材料科学和生物技术的未来发展具有巨大的潜力。